PubChemLite - Tak-243 (C19H20F3N5O5S2)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@H]([C@@H]1NC2=CC=NC3=CC(=NN23)C4=CC(=CC=C4)SC(F)(F)F)O)O)COS(=O)(=O)N

InChI

InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1

InChIKey

KJDAGXLMHXUAGV-DGWLBADLSA-N

Compound name

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	520.09308	208.8
[M+Na]+	542.07502	217.1
[M-H]-	518.07852	209.9
[M+NH4]+	537.11962	214.5
[M+K]+	558.04896	210.4
[M+H-H2O]+	502.08306	200.8
[M+HCOO]-	564.08400	212.8
[M+CH3COO]-	578.09965	236.3
[M+Na-2H]-	540.06047	209.5
[M]+	519.08525	209.9
[M]-	519.08635	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.09308

208.8

[M+Na]+

542.07502

217.1

[M-H]-

518.07852

209.9

[M+NH4]+

537.11962

214.5

[M+K]+

558.04896

210.4

[M+H-H2O]+

502.08306

200.8

[M+HCOO]-

564.08400

212.8

[M+CH3COO]-

578.09965

236.3

[M+Na-2H]-

540.06047

209.5

[M]+

519.08525

209.9

[M]-

519.08635

209.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tak-243

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe